(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S)-12-((1H-indol-3-yl)methyl)-1,31-diamino-6-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-9,15-bis(4-aminobutyl)-24-sec-butyl-18-(3-guanidinopropyl)-21-(4-hydroxybenzyl)-1-imino-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazahentriacontan-27-yl)-6-amino-2-((2S,3S)-2-((S)-2-amino-4-methylpentanamido)-3-methylpentanamido)hexanamide

ID: ALA4791109

Chembl Id: CHEMBL4791109

PubChem CID: 162670672

Max Phase: Preclinical

Molecular Formula: C85H137N25O13

Molecular Weight: 1717.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C85H137N25O13/c1-7-50(5)70(109-73(113)58(90)43-49(3)4)82(122)105-63(29-15-19-39-88)75(115)101-64(30-16-20-40-89)79(119)110-71(51(6)8-2)83(123)108-68(44-52-33-35-55(111)36-34-52)80(120)104-65(31-21-41-96-84(92)93)76(116)100-62(28-14-18-38-87)78(118)107-69(46-54-48-99-60-26-12-10-24-57(54)60)81(121)103-61(27-13-17-37-86)74(114)102-66(32-22-42-97-85(94)95)77(117)106-67(72(91)112)45-53-47-98-59-25-11-9-23-56(53)59/h9-12,23-26,33-36,47-51,58,61-71,98-99,111H,7-8,13-22,27-32,37-46,86-90H2,1-6H3,(H2,91,112)(H,100,116)(H,101,115)(H,102,114)(H,103,121)(H,104,120)(H,105,122)(H,106,117)(H,107,118)(H,108,123)(H,109,113)(H,110,119)(H4,92,93,96)(H4,94,95,97)/t50-,51-,58-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  GHYWVAFBNNHHPC-DRVVQIFUSA-N

Alternative Forms

1. Parent:

   

   ALA4791109

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1717.19

Molecular Weight (Monoisotopic): 1716.0828

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References

1. Kumar SD,Shin SY.  (2020)  Antimicrobial and anti-inflammatory activities of short dodecapeptides derived from duck cathelicidin: Plausible mechanism of bactericidal action and endotoxin neutralization.,  204  [PMID:32698035] [10.1016/j.ejmech.2020.112580]

Source

Source(1):

• Scientific Literature